Geometry & MOs

Info

ID:	170730
PubChem CID:	75271469
Reduced:	SF2O3N4H15C22 (1)
Stoich.:	AB2C3D4E15F22 (1)
Weight, g/mol:	469.053742
ΔH_f, kcal/mol:	-63.41
Dipole, Da:	3.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.921367
Charge, e:	1

Chem-info

IUPAC name:

1-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CN2C(=O)C3C(=[N+](C2=O)CC4=NC(=NO4)C5=CC=C(C=C5)F)C=CS3)F

DOS

IR

Vibrations